data_UAR
# 
_chem_comp.id                                    UAR 
_chem_comp.name                                  
;URACIL ARABINOSE-5'-PHOSPHATE
;
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H13 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               U 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-12-18 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        324.181 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     UAR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HO6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UAR OP3    O3P  O 0 1 N Y N -6.734 6.915  0.897  -2.206 0.857  -4.669 OP3    UAR 1  
UAR P      P    P 0 1 N N N -6.021 7.011  -0.546 -1.021 -0.019 -4.022 P      UAR 2  
UAR OP1    O1P  O 0 1 N N N -6.726 8.036  -1.349 -1.552 -1.339 -3.613 OP1    UAR 3  
UAR OP2    O2P  O 0 1 N N N -5.861 5.636  -1.074 0.148  -0.224 -5.108 OP2    UAR 4  
UAR "O5'"  O5*  O 0 1 N N N -4.555 7.571  -0.173 -0.430 0.743  -2.733 "O5'"  UAR 5  
UAR "C5'"  C5*  C 0 1 N N N -4.390 8.784  0.581  0.610  -0.081 -2.207 "C5'"  UAR 6  
UAR "C4'"  C4*  C 0 1 N N R -2.995 8.875  1.201  1.218  0.589  -0.973 "C4'"  UAR 7  
UAR "O4'"  O4*  O 0 1 N N N -2.749 7.788  2.105  0.216  0.749  0.057  "O4'"  UAR 8  
UAR "C3'"  C3*  C 0 1 N N S -1.908 8.822  0.136  2.295  -0.315 -0.335 "C3'"  UAR 9  
UAR "O3'"  O3*  O 0 1 N N N -1.351 10.128 -0.092 3.601  0.092  -0.750 "O3'"  UAR 10 
UAR "C2'"  C2*  C 0 1 N N S -0.871 7.868  0.675  2.118  -0.101 1.184  "C2'"  UAR 11 
UAR "O2'"  O2*  O 0 1 N N N -0.792 6.696  -0.151 1.775  -1.330 1.826  "O2'"  UAR 12 
UAR "C1'"  C1*  C 0 1 N N R -1.342 7.522  2.080  0.955  0.910  1.287  "C1'"  UAR 13 
UAR N1     N1   N 0 1 N N N -1.057 6.111  2.429  0.106  0.595  2.439  N1     UAR 14 
UAR C2     C2   C 0 1 N N N 0.032  5.847  3.246  -0.511 -0.598 2.505  C2     UAR 15 
UAR O2     O2   O 0 1 N N N 0.772  6.728  3.672  -0.354 -1.404 1.609  O2     UAR 16 
UAR N3     N3   N 0 1 N N N 0.245  4.523  3.554  -1.292 -0.915 3.554  N3     UAR 17 
UAR C4     C4   C 0 1 N N N -0.513 3.452  3.132  -1.477 -0.032 4.556  C4     UAR 18 
UAR O4     O4   O 0 1 N N N -0.228 2.313  3.481  -2.187 -0.316 5.503  O4     UAR 19 
UAR C5     C5   C 0 1 N N N -1.624 3.812  2.286  -0.836 1.229  4.497  C5     UAR 20 
UAR C6     C6   C 0 1 N N N -1.859 5.104  1.964  -0.054 1.519  3.435  C6     UAR 21 
UAR HOP3   3HOP H 0 0 N N N -6.281 6.257  1.412  -2.531 0.366  -5.435 HOP3   UAR 22 
UAR HOP2   2HOP H 0 0 N N N -5.440 5.692  -1.924 0.466  0.657  -5.347 HOP2   UAR 23 
UAR "H5'"  1H5* H 0 1 N N N -4.620 9.682  -0.037 1.383  -0.218 -2.963 "H5'"  UAR 24 
UAR "H5''" 2H5* H 0 0 N N N -5.187 8.895  1.352  0.200  -1.051 -1.927 "H5''" UAR 25 
UAR "H4'"  H4*  H 0 1 N N N -2.964 9.848  1.743  1.646  1.556  -1.240 "H4'"  UAR 26 
UAR "H3'"  H3*  H 0 1 N N N -2.303 8.481  -0.849 2.121  -1.359 -0.597 "H3'"  UAR 27 
UAR "HO3'" H3T  H 0 0 N Y N -0.672 10.094 -0.756 4.230  -0.486 -0.298 "HO3'" UAR 28 
UAR "H2'"  H2*  H 0 1 N N N 0.150  8.314  0.685  3.026  0.315  1.619  "H2'"  UAR 29 
UAR "HO2'" 2HO* H 0 0 N N N -0.139 6.095  0.188  2.511  -1.939 1.676  "HO2'" UAR 30 
UAR "H1'"  H1*  H 0 1 N N N -0.798 8.132  2.838  1.341  1.925  1.368  "H1'"  UAR 31 
UAR H3     H3   H 0 1 N N N 1.043  4.315  4.154  -1.728 -1.781 3.587  H3     UAR 32 
UAR H5     H5   H 0 1 N N N -2.323 3.068  1.867  -0.972 1.949  5.290  H5     UAR 33 
UAR H6     H6   H 0 1 N N N -2.717 5.339  1.312  0.442  2.476  3.373  H6     UAR 34 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UAR OP3   P      SING N N 1  
UAR OP3   HOP3   SING N N 2  
UAR P     OP1    DOUB N N 3  
UAR P     OP2    SING N N 4  
UAR P     "O5'"  SING N N 5  
UAR OP2   HOP2   SING N N 6  
UAR "O5'" "C5'"  SING N N 7  
UAR "C5'" "C4'"  SING N N 8  
UAR "C5'" "H5'"  SING N N 9  
UAR "C5'" "H5''" SING N N 10 
UAR "C4'" "O4'"  SING N N 11 
UAR "C4'" "C3'"  SING N N 12 
UAR "C4'" "H4'"  SING N N 13 
UAR "O4'" "C1'"  SING N N 14 
UAR "C3'" "O3'"  SING N N 15 
UAR "C3'" "C2'"  SING N N 16 
UAR "C3'" "H3'"  SING N N 17 
UAR "O3'" "HO3'" SING N N 18 
UAR "C2'" "O2'"  SING N N 19 
UAR "C2'" "C1'"  SING N N 20 
UAR "C2'" "H2'"  SING N N 21 
UAR "O2'" "HO2'" SING N N 22 
UAR "C1'" N1     SING N N 23 
UAR "C1'" "H1'"  SING N N 24 
UAR N1    C2     SING N N 25 
UAR N1    C6     SING N N 26 
UAR C2    O2     DOUB N N 27 
UAR C2    N3     SING N N 28 
UAR N3    C4     SING N N 29 
UAR N3    H3     SING N N 30 
UAR C4    O4     DOUB N N 31 
UAR C4    C5     SING N N 32 
UAR C5    C6     DOUB N N 33 
UAR C5    H5     SING N N 34 
UAR C6    H6     SING N N 35 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UAR SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                                     
UAR InChI            InChI                1.02b "InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1/f/h10,16-17H" 
UAR InChIKey         InChI                1.02b DJJCXFVJDGTHFX-PXEOBPARDP                                                                                                                                       
UAR SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O"                                                                                                   
UAR SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O"                                                                                                         
UAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                                  
UAR SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O"                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UAR "SYSTEMATIC NAME" ACDLabs              10.04 "1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione"                             
UAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
